GENERAL INFO

Title: 000082461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1293.03803917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1450 -1.3670 -1.5740 2.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7608 -93.4408 -102.5630 3.8258 0.9279 -0.1667

JOB |

Energies

Energy Value Units
SCF Done: -1293.03803679 Eh
Zero-point correction 0.199718 Eh
Thermal correction to Energy 0.213937 Eh
Thermal correction to Enthalpy 0.214881 Eh
Thermal correction to Gibbs Free Energy 0.157244 Eh
Sum of electronic and zero-point Energies -1292.838319 Eh
Sum of electronic and thermal Energies -1292.824100 Eh
Sum of electronic and thermal Enthalpies -1292.823155 Eh
Sum of electronic and thermal Free Energies -1292.880793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2775 1.8581 0.7580 2.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8171 -93.4562 -100.5468 -3.0785 -0.1393 -2.1308

Report data Creative Commons License
This HTML file Creative Commons License